4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

C15H14Br2N6O2S — CID 19336835

IUPAC4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
SMILESCn1cc(CNC(=O)c2c(NC(=O)c3cc(Br)c(Br)s3)cnn2C)cn1
InChIInChI=1S/C15H14Br2N6O2S/c1-22-7-8(5-19-22)4-18-15(25)12-10(6-20-23(12)2)21-14(24)11-3-9(16)13(17)26-11/h3,5-7H,4H2,1-2H3,(H,18,25)(H,21,24)
InChIKeyKURPOBJEURRMTG-UHFFFAOYSA-N
MW502.19 g/mol
LogP2.92
Rot. Bonds5

About 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 19336835) has the molecular formula C15H14Br2N6O2S and a molecular weight of 502.19 g/mol. Its IUPAC name is 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID19336835
Molecular FormulaC15H14Br2N6O2S
Molecular Weight502.19 g/mol
Exact Mass499.93
IUPAC Name4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
SMILESCn1cc(CNC(=O)c2c(NC(=O)c3cc(Br)c(Br)s3)cnn2C)cn1
InChIInChI=1S/C15H14Br2N6O2S/c1-22-7-8(5-19-22)4-18-15(25)12-10(6-20-23(12)2)21-14(24)11-3-9(16)13(17)26-11/h3,5-7H,4H2,1-2H3,(H,18,25)(H,21,24)
InChIKeyKURPOBJEURRMTG-UHFFFAOYSA-N
XLogP2.92
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19475210
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]pyrazole-5-carboxamide
CID 19336777
4-[2-(4-bromopyrazol-1-yl)propanoylamino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19537728
4-[(2-iodobenzoyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336742
2-[4-[[1-methyl-5-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500749
4,5-dibromo-N-(1,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 4773000
4-[[5-bromo-2-(difluoromethoxy)benzoyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336834
4-[(4-chlorophenyl)carbamoylamino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19449703
4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336853
4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19525062
4-chloro-1-ethyl-N-[1-methyl-5-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263499
1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336772

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (CID 19336835) is 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is Cn1cc(CNC(=O)c2c(NC(=O)c3cc(Br)c(Br)s3)cnn2C)cn1.
What is the InChIKey of 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is KURPOBJEURRMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N6O2S/c1-22-7-8(5-19-22)4-18-15(25)12-10(6-20-23(12)2)21-14(24)11-3-9(16)13(17)26-11/h3,5-7H,4H2,1-2H3,(H,18,25)(H,21,24).
What are the key properties of 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 502.19 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19336835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).